Comparison of Parallel Verlet and Implicit Runge-Kutta Methods for Molecular Dynamics Integration

Parallel implementation issues of the explicit Verlet{type (VT) and the implicit Runge{Kutta (RK) methods for molecular dynamics integration (MD) on parallel distributed memory processors with the ring topology are described and compared. Both methods are applied to a system of N particles interacting through the Lennard{Jones potential. The RK method is carried out for the two{stage fourth{order Gauss{Legendre scheme. The parallel algorithm, memory requirements, and the complexity estimation were performed for both methods and compared. Time results were measured on diierent computers for comparison. 1